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Ultrafast fragmentation dynamics of carbon dioxide trication induced by an intense laser field: Transient deformation route vs direct Coulomb repulsion
期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2025, 卷号: 162, 期号: 11
作者:
Xu, Weiqing
;
Dong, Ruichao
;
Wang, Xincheng
;
Chen, Ahai
;
Jiang, Yuhai
Adobe PDF(7829Kb)
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收藏
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浏览/下载:42/1
|
提交时间:2025/04/07
Carbon dioxide lasers
Coulomb blockade
Coulomb interactions
Ab initio molecular dynamics simulation
Coulomb repulsions
Deformation routes
Fragmentation dynamics
Fragmentation process
Intense laser field
Multi-coincidence
Theoretical study
Transient deformation
Ultra-fast
Microenvironment of the HMOR catalyst leads to high ethylene selectivity from ketene conversion: Insights from ab initio molecular dynamics simulations
期刊论文
CHEMICAL ENGINEERING JOURNAL, 2024, 卷号: 481
作者:
Chen, Qingteng
;
Liu, Jian
;
Yang, Bo
Adobe PDF(7253Kb)
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收藏
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浏览/下载:254/2
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提交时间:2024/02/02
Alkylation
Catalyst selectivity
Free energy
Methylation
Molecular dynamics
Reaction intermediates
Reaction kinetics
Ab initio molecular dynamics
Ab initio molecular dynamics simulation
Catalyst pores
High activity
HMOR
Ketene
Microenvironments
Side pockets
Stabilization effects
]+ catalyst
Tunable activity of electrocatalytic CO dimerization on strained Cu surfaces: Insights from ab initio molecular dynamics simulations
期刊论文
CHINESE JOURNAL OF CATALYSIS, 2022, 卷号: 43, 期号: 11, 页码: 2898-2905
作者:
Liu, Hong
;
Liu, Jian
;
Yang, Bo
Adobe PDF(7141Kb)
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收藏
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浏览/下载:382/0
|
提交时间:2022/11/11
Atoms
Catalyst activity
Copper
Dimerization
Electrocatalysis
Energy barriers
Free energy
Molecular dynamics
Surface reconstruction
Ab initio molecular dynamics
Compressive strain
Cu
Cu atoms
Dimerizations
Electrocatalytic
Electrocatalytic CO dimerization
Free energy barrier
Surface strains
Surfaces reconstruction
Dehydroxylation of Glycerol on Pt Surfaces: An ab initio Molecular Dynamics Study
期刊论文
CHINESE JOURNAL OF CHEMICAL PHYSICS, 2022, 卷号: 35, 期号: 4
作者:
Xie, Jiaxuan
;
Liu, Jian
;
Yang, Bo
收藏
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浏览/下载:285/0
|
提交时间:2022/05/04
Glycerol
dehydroxylation
ab initio molecular dynamics
Pt
Electrocatalytic oxidation of ammonia on Pt: Mechanistic insights into the formation of N2 in alkaline media
期刊论文
JOURNAL OF CATALYSIS, 2022, 卷号: 405
作者:
Yang, Kunran
;
Liu, Jian
;
Yang, Bo
Adobe PDF(1854Kb)
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收藏
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浏览/下载:241/0
|
提交时间:2021/12/17
Ammonia
Calculations
Dehydrogenation
Electrocatalysis
Molecular dynamics
Oxidation
Platinum
Reaction kinetics
Ab initio molecular dynamics
Alkaline solutions
Ammonia oxidation
Electro-catalytic oxidation
Electrochemical ammonia oxidation
Electrochemicals
Free energy sampling
Mechanistics
Oxidation reactions
Pt
Promotional Role of a Cation Intermediate Complex in C-2 Formation from Electrochemical Reduction of CO2 over Cu
期刊论文
ACS CATALYSIS, 2021, 卷号: 11, 期号: 19, 页码: 12336-12343
作者:
Liu, Hong
;
Liu, Jian
;
Yang, Bo
Adobe PDF(2172Kb)
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浏览/下载:315/0
|
提交时间:2021/10/29
CO2 reduction
electrocatalysis
Cu(100)
cation
CO dimerization
ab initio molecular dynamics
Carbon dioxide
Cesium compounds
Dimerization
Electrocatalysis
Electrolytes
Electrolytic reduction
Free energy
Molecular dynamics
Phase interfaces
Reaction kinetics
Ab initio molecular dynamics
Alkali metal cations
Cation intermediates
CO 2 reduction
Cs +
Dimerizations
Electrochemical reductions
Electroreduction of CO2
Intermediate complex
Mechanism and Active Species in NH3 Dehydrogenation under an Electrochemical Environment: An Ab Initio Molecular Dynamics Study
期刊论文
ACS CATALYSIS, 2021, 卷号: 11, 期号: 7, 页码: 4310–4318
作者:
Kunran, Yang
;
Jian, Liu
;
Bo, Yang
Adobe PDF(4641Kb)
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收藏
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浏览/下载:237/2
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提交时间:2021/04/23
electrocatalytic ammonia dehydrogenation
mechanism
ab initio molecular dynamics Pt(100)
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